3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one

C26H43NO5 — CID 21038084

IUPAC3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO5/c1-3-4-5-19(2)14-22(28)6-7-23-24-16-20(15-21(24)17-25(23)29)18-32-11-8-26(30)27-9-12-31-13-10-27/h6-7,15,19,21-25,28-29H,3-5,8-14,16-18H2,1-2H3/b7-6+/t19-,21-,22+,23+,24-,25+/m0/s1
InChIKeyXDCQGFJQOXZXHK-PUPGROASSA-N
MW449.63 g/mol
LogP3.33
Rot. Bonds12

About 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one (PubChem CID 21038084) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
PubChem CID21038084
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO5/c1-3-4-5-19(2)14-22(28)6-7-23-24-16-20(15-21(24)17-25(23)29)18-32-11-8-26(30)27-9-12-31-13-10-27/h6-7,15,19,21-25,28-29H,3-5,8-14,16-18H2,1-2H3/b7-6+/t19-,21-,22+,23+,24-,25+/m0/s1
InChIKeyXDCQGFJQOXZXHK-PUPGROASSA-N
XLogP3.33
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one (CID 21038084) is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N3CCOCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one?
The InChIKey is XDCQGFJQOXZXHK-PUPGROASSA-N. The full InChI is InChI=1S/C26H43NO5/c1-3-4-5-19(2)14-22(28)6-7-23-24-16-20(15-21(24)17-25(23)29)18-32-11-8-26(30)27-9-12-31-13-10-27/h6-7,15,19,21-25,28-29H,3-5,8-14,16-18H2,1-2H3/b7-6+/t19-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one?
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one has a molecular weight of 449.63 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 21038084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).